1-(4-nitrophenyl)-3-((2-oxo-2H-chromen-6-yl))thiourea | 1345347-34-3

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 香豆素及其衍生物
• 英文名称: 1-(4-nitrophenyl)-3-((2-oxo-2H-chromen-6-yl))thiourea
• CAS: 1345347-34-3
• 化学式: C₁₆H₁₁N₃O₄S
• 分子量: 341.347
• InChiKey: YKCPGYDANYBTTA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.51
• 重原子数：
  24.0
• 可旋转键数：
  3.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  97.41
• 氢给体数：
  2.0
• 氢受体数：
  5.0

反应信息

• 作为产物：
  描述：

  2H-1-苯并吡喃-2-酮,6-氨基- 、 异硫代氰基4-硝基苯酯 以 四氢呋喃 、 N,N-二甲基甲酰胺 为溶剂， 以60%的产率得到1-(4-nitrophenyl)-3-((2-oxo-2H-chromen-6-yl))thiourea
  参考文献：
  名称：

  Experimental and theoretical anion binding studies on coumarin linked thiourea and urea molecules

  摘要：

  A series of coumarin linked thiourea and urea molecules 1-5 have been designed and synthesized. Thiourea-based monotopic receptors 1-4 showed selective sensing of F- and C6H5COO- by exhibiting significant change in emission as well as change in color. The ditopic receptor 5, on the other hand, fluorometrically distinguished isomeric aromatic dicarboxylates in polar solvent DMSO. Theoretical calculations have been carried out on systems 1-4 and their complexes with C6H5COO- and F- anions in the presence of CH3CN solvent. Calculations have been carried out to determine the geometry and bonding of the complexes in the ground electronic state as well as on the excited electronic states relevant to the absorption spectra and emission spectra in an effort to obtain information on the spectral changes accompanying complexation of the receptors 1-4 with the two anions. (C) 2011 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2011.08.004